910
  -OEChem-06042102293D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.6961    0.6093    1.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    2.0201   -0.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7719    0.6468   -1.8081 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    2.4790   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2480   -1.1443    0.0396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364    1.4756    0.3085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -1.1868    0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -0.3214    0.4109 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5959   -0.3945    0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -0.8238    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.1103    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -2.1714    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9909    0.7980   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881   -0.3236   -0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1939   -2.6052   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -1.6813   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    2.5133    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6842   -1.6041   -0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357   -2.0151    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596    0.1008    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1752   -2.9134    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    0.3283   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -1.5295   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0877   -0.5677    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720   -3.6627   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1864   -2.0207   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6127    1.7519    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333    2.7397   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633    3.4714    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
910

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
62
76
43
12
71
63
11
30
81
79
97
48
68
17
83
34
28
96
42
37
60
78
54
91
51
24
56
93
15
89
46
98
5
73
88
44
75
50
94
92
32
95
86
33
77
23
39
74
64
59
57
67
26
65
9
35
70
72
31
3
53
61
4
7
90
45
47
22
66
80
19
2
58
18
25
82
13
87
38
84
20
52
36
85
8
40
14
6
49
69
27
55
10
41
21
16
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.09
11 0.12
12 -0.15
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 0.57
2 -0.65
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.37
28 0.5
29 0.06
3 -0.57
4 -0.57
5 -0.99
6 -0.55
7 0.06
8 0.33
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
3 2 3 13 anion
6 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000038E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.7665

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17240756230158966591
10608611 8 18335139791105070203
116883 192 17333373398561609478
11715629 250 18261106413368932647
11759241 127 18044370754432333391
12932764 1 17604148112894186603
13134695 92 18194113028418689294
14250199 8 18411130304044814749
15219456 202 18335421283077053201
15375462 6 18338800116969718615
15502722 9 18412546534966153404
16945 1 18341062830369383554
17041 50 18265897951814645030
18186145 218 18337107861147686971
19930381 70 18194683893949701825
20645477 70 18343868826935222463
20671657 53 18127136277438887494
21524375 3 18119809368284865824
21639500 275 18413107281712108620
21947302 44 18334849524156257464
221490 88 18410303522503198722
22802520 49 18335700499217613693
23114952 82 18408610249042371740
23402539 116 18127411138508957670
23526113 38 18115600244363613434
23532345 88 18343293764857314023
23557571 272 17532388641210838771
23559900 14 18341607067065952170
23598291 2 17702128917943902353
25 1 18043816372775468171
2748010 2 18123207941678515794
3071541 158 18335989675202438054
3286 77 18260828185213827326
58051976 378 18268709587582561086
6049 1 18042140837429645747
7364860 26 18413111671237308978
74978 22 18339079276959167195
7832392 63 18052539872197109785
81228 2 17549832079584145170
84936 182 18130506418085637736
93112 12 18338797814920099383

> <PUBCHEM_SHAPE_MULTIPOLES>
316.41
6.73
2.8
0.98
3.83
0.83
0.14
0.96
1.43
-2.68
0.15
0.55
0.11
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.103

> <PUBCHEM_SHAPE_VOLUME>
176.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
